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US10676479, Example 76

E3L019104
Internal ID: BDB019104
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019104/BDB019104.sdf
Basic Properties
Compound ID
E3L019104
Internal ID
BDB019104
Molecular formula
C28H27FN6O
Molecular weight
482.563000
Exact mass
482.223038
XLogP
5.1109
TPSA
78.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5.40000000 nM
3 activity record(s) imported
InChIKey
KUSODWXIHYMVMQ-UHFFFAOYSA-N
SMILES
CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)cc1)N1CCCC1
Aliases
BDBM451046 (preferred) US10676479, Example 76 (source_name) BDBM451046 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM451046 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451046 Open - 10.7270/Q2TQ64M9
PubChem CID139346222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019104/BDB019104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019104/BDB019104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019104/BDB019104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019104/BDB019104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019104/BDB019104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451046 IC50 15 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451046 IC50 5.6 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451046 IC50 5.4 nM Very high DOI: 10.7270/Q2TQ64M9 1